5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-methyl-1-(pyridin-3-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 439755
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC(c1cnccc1)C(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NC(c1cccnc1)C(C)C
• InChI: InChI=1S/C21H22N6O/c1-14(2)20(15-6-5-9-22-11-15)24-21(28)18-10-16(25-26-18)12-27-13-23-17-7-3-4-8-19(17)27/h3-11,13-14,20H,12H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: YAZQRRPNWNYMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-methyl-1-(pyridin-3-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[2-methyl-1-(pyridin-3-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(2-methyl-1-pyridin-3-ylpropyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.586416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3490927
• LogD (pH = 7.4): 2.6699228
• Log P: 2.7028759
• 摩尔折射率: 107.5159 cm^3
• 极化性: 41.707638 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -1.72
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6